The Synthesizability of Molecules Proposed by Generative Models

@article{Gao2020TheSO,
  title={The Synthesizability of Molecules Proposed by Generative Models},
  author={Wenhao Gao and Connor W. Coley},
  journal={Journal of chemical information and modeling},
  year={2020}
}
  • Wenhao Gao, Connor W. Coley
  • Published in
    Journal of chemical…
    2020
  • Mathematics, Biology, Computer Science, Chemistry, Medicine
  • The discovery of functional molecules is an expensive and time-consuming process, exemplified by the rising costs of small molecule therapeutic discovery. One class of techniques of growing interest for early-stage drug discovery is de novo molecular generation and optimization, catalyzed by the development of new deep learning approaches. These techniques can suggest novel molecular structures intended to maximize a multi-objective function, e.g., suitability as a therapeutic against a… CONTINUE READING

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